Information card for entry 4026565

Structure parameters

• Formula: C27 H52 O7
• Calculated formula: C27 H52 O7
• SMILES: C1C[C@@H](CC2=CC[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3C[C@@H]([C@@H]1[C@H](C)[C@H](CC[C@H](CO)C)O)O)C)O.O.O.O
• Title of publication: Revision of the Absolute Configurations of Bethosides B and C and Their Aglycone
• Authors of publication: Victoria L. Challinor; Patricia Y. Hayes; Paul V. Bernhardt; William Kitching; Reginald P. Lehmann; James J. De Voss
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 7275 - 7280
• a: 11.654 ± 0.0016 Å
• b: 5.9858 ± 0.0012 Å
• c: 19.445 ± 0.002 Å
• α: 90°
• β: 90.756 ± 0.014°
• γ: 90°
• Cell volume: 1356.3 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0882
• Residual factor for significantly intense reflections: 0.077
• Weighted residual factors for significantly intense reflections: 0.2006
• Weighted residual factors for all reflections included in the refinement: 0.2111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No